2-O-cyclohexyl 5-O-methyl (5R,6R)-3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate

C19H25NO5 — CID 7248647

IUPAC2-O-cyclohexyl 5-O-methyl (5R,6R)-3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate
SMILESCOC(=O)[C@H]1C(=O)c2c([nH]c(C(=O)OC3CCCCC3)c2C)C[C@H]1C
InChIInChI=1S/C19H25NO5/c1-10-9-13-15(17(21)14(10)18(22)24-3)11(2)16(20-13)19(23)25-12-7-5-4-6-8-12/h10,12,14,20H,4-9H2,1-3H3/t10-,14-/m1/s1
InChIKeySOUPFDNQACDAQX-QMTHXVAHSA-N
MW347.41 g/mol
LogP2.98
Rot. Bonds3

About 2-O-cyclohexyl 5-O-methyl (5R,6R)-3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate

2-O-cyclohexyl 5-O-methyl (5R,6R)-3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate (PubChem CID 7248647) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is 2-O-cyclohexyl 5-O-methyl (5R,6R)-3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate.

Molecular Properties

Compound Name2-O-cyclohexyl 5-O-methyl (5R,6R)-3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate
PubChem CID7248647
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name2-O-cyclohexyl 5-O-methyl (5R,6R)-3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate
SMILESCOC(=O)[C@H]1C(=O)c2c([nH]c(C(=O)OC3CCCCC3)c2C)C[C@H]1C
InChIInChI=1S/C19H25NO5/c1-10-9-13-15(17(21)14(10)18(22)24-3)11(2)16(20-13)19(23)25-12-7-5-4-6-8-12/h10,12,14,20H,4-9H2,1-3H3/t10-,14-/m1/s1
InChIKeySOUPFDNQACDAQX-QMTHXVAHSA-N
XLogP2.98
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-O-cyclooctyl 5-O-methyl 3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate
CID 17060640
2-O-cyclopentyl 5-O-methyl (5S,6S)-3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate
CID 7014329
dimethyl (5R,6S)-3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate
CID 769447
cyclohexyl (6R)-6-(2,5-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 1267610
cycloheptyl (6R)-6-(4-fluorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 1267589
3-O-cyclohexyl 6-O-methyl 2,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 2960185
cyclopentyl (6R)-3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate
CID 866803
3-O-cyclohexyl 6-O-methyl (4R,6S,7R)-4-[4-(dimethylamino)phenyl]-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 6559535
3-O-cycloheptyl 6-O-methyl (4S,6R,7R)-4-[4-(dimethylamino)phenyl]-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51406373
3-O-cycloheptyl 6-O-methyl 4-[4-(dimethylamino)phenyl]-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 2957956
3-O-cyclohexyl 6-O-methyl (4R,6S,7R)-2,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51406535
3-O-cyclohexyl 6-O-methyl (4S,6R,7S)-4-(4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51406728

Frequently Asked Questions

What is the IUPAC name of 2-O-cyclohexyl 5-O-methyl (5R,6R)-3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate?
The IUPAC name of 2-O-cyclohexyl 5-O-methyl (5R,6R)-3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate (CID 7248647) is 2-O-cyclohexyl 5-O-methyl (5R,6R)-3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate.
What is the SMILES notation for 2-O-cyclohexyl 5-O-methyl (5R,6R)-3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate?
The canonical SMILES for 2-O-cyclohexyl 5-O-methyl (5R,6R)-3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate is COC(=O)[C@H]1C(=O)c2c([nH]c(C(=O)OC3CCCCC3)c2C)C[C@H]1C.
What is the InChIKey of 2-O-cyclohexyl 5-O-methyl (5R,6R)-3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate?
The InChIKey is SOUPFDNQACDAQX-QMTHXVAHSA-N. The full InChI is InChI=1S/C19H25NO5/c1-10-9-13-15(17(21)14(10)18(22)24-3)11(2)16(20-13)19(23)25-12-7-5-4-6-8-12/h10,12,14,20H,4-9H2,1-3H3/t10-,14-/m1/s1.
What are the key properties of 2-O-cyclohexyl 5-O-methyl (5R,6R)-3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate?
2-O-cyclohexyl 5-O-methyl (5R,6R)-3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate has a molecular weight of 347.41 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-cyclohexyl 5-O-methyl (5R,6R)-3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate is sourced from PubChem (CID 7248647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).